Proceeding Paper Electronic Structures, Spectroscopic Properties, and Thermodynamic Characterization of Alkali Metal and Transition Metal Incorporated Perovskite Crystals by First-Principles Calculation † Atsushi Suzuki * and Takeo Oku Department of Materials Science, The University of Shiga Prefecture, 2500 Hassaka, Hikone, Shiga 522-853, Japan;
[email protected] * Correspondence:
[email protected]; Tel.: +81-749-28-8369; Fax: +81-749-28-8369 † Presented at the 2nd International Online-Conference on Nanomaterials, 15–30 November 2020; Available online: https://iocn2020.sciforum.net/. Abstract: The influence of alkali metals (Na, K) or transition metals (Co, Cr, Cu, and Y) incorporated into perovskite crystal on the electronic structures, spectroscopic, and magnetic properties, and ther- modynamic properties was investigated by first-principles calculation. Incorporation of Na or K into the perovskite crystal generated 3s, 3p, 4s, and 4p orbitals of Na or K above the conduction band, which promoted the charge transfer from alkali metal to the conduction band, accelerating the electron diffusion related to the photovoltaic properties. For the Cr, Cu, and Y-incorporated Citation: Suzuki, A.; Oku, T. perovskite crystals, the electron density distribution of d-p hybrid orbital on the transition metal Electronic Structures, Spectroscopic and iodine halogen ligand were delocalized at frontier orbital. The electronic correlation worked in Properties, and Thermodynamic between the localized spin on 3d orbital of the metal, and the itinerant carriers on the 5p orbital of Characterization of Alkali Metal and the iodine halogen ligand and the 6p orbital of the lead atom in the perovskite crystal. The vibration Transition Metal Incorporated behavior of the Raman and infrared spectra were associated with change of polarization and slight Perovskite Crystals by distortion near the coordination structure.